[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride

C33H41ClN4O2 — CID 140863563

IUPAC[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
InChIInChI=1S/C33H41N4O2.ClH/c1-6-35(7-2)24-14-16-28-30(22-24)39-31-23-25(36(8-3)9-4)15-17-29(31)32(28)26-12-10-11-13-27(26)33(38)37-20-18-34(5)19-21-37;/h10-17,22-23H,6-9,18-21H2,1-5H3;1H/q+1;/p-1
InChIKeyZOIRMCSSXMPMNK-UHFFFAOYSA-M
MW561.17 g/mol
LogP2.25
Rot. Bonds7

About [6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride

[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride (PubChem CID 140863563) has the molecular formula C33H41ClN4O2 and a molecular weight of 561.17 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
PubChem CID140863563
Molecular FormulaC33H41ClN4O2
Molecular Weight561.17 g/mol
Exact Mass560.29
IUPAC Name[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
InChIInChI=1S/C33H41N4O2.ClH/c1-6-35(7-2)24-14-16-28-30(22-24)39-31-23-25(36(8-3)9-4)15-17-29(31)32(28)26-12-10-11-13-27(26)33(38)37-20-18-34(5)19-21-37;/h10-17,22-23H,6-9,18-21H2,1-5H3;1H/q+1;/p-1
InChIKeyZOIRMCSSXMPMNK-UHFFFAOYSA-M
XLogP2.25
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.17
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
[6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118406141
[6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 102150491
[9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 70982298
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-[4-[2-[(1-methyltriazol-4-yl)methoxy]acetyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164680249
[6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite
CID 157178336
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride?
The IUPAC name of [6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride (CID 140863563) is [6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride.
What is the SMILES notation for [6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride?
The canonical SMILES for [6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-].
What is the InChIKey of [6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride?
The InChIKey is ZOIRMCSSXMPMNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H41N4O2.ClH/c1-6-35(7-2)24-14-16-28-30(22-24)39-31-23-25(36(8-3)9-4)15-17-29(31)32(28)26-12-10-11-13-27(26)33(38)37-20-18-34(5)19-21-37;/h10-17,22-23H,6-9,18-21H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride?
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride has a molecular weight of 561.17 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride is sourced from PubChem (CID 140863563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).